Chemoinformaics analysis of Erythro-9,10-Dibromopentacosane


Molecular Weight 510.483 nRot 22
Heavy Atom Molecular Weight 460.083 nRig 0
Exact Molecular Weight 508.228 nRing 0
Solubility: LogS -7.887 nHRing 0
Solubility: LogP 11.623 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 81.1897
nHD 0 BPOL 52.9203
QED 0.1
Synth 2.727
Natural Product Likeliness 0.252
NR-PPAR-gamma 0.035
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.087
MDCK 0.00000393
BBB 0.009
PPB 1.01829
VDSS 4.264
FU 0.0125756
CYP1A2-inh 0.105
CYP1A2-sub 0.165
CYP2c19-inh 0.371
CYP2c19-sub 0.065
CYP2c9-inh 0.498
CYP2c9-sub 0.975
CYP2d6-inh 0.006
CYP2d6-sub 0.027
CYP3a4-inh 0.237
CYP3a4-sub 0.107
CL 3.613
T12 0.009
hERG 0.342
Ames 0.044
ROA 0.099
SkinSen 0.969
Carcinogencity 0.04
EI 0.938
Respiratory 0.481
NR-Aromatase 0.505
Antiviral Yes
Prediction 0.550202